5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C34H37N5O12S2 — CID 170530788

IUPAC5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCc1cc(-c2ccc(NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C34H37N5O12S2/c1-17-14-19(6-9-22(17)36-28(40)13-12-25(32(42)43)37-33(44)51-34(3,4)5)20-7-10-23(18(2)15-20)38-39-24-11-8-21-26(52(45,46)47)16-27(53(48,49)50)30(35)29(21)31(24)41/h6-11,14-16,25,41H,12-13,35H2,1-5H3,(H,36,40)(H,37,44)(H,42,43)(H,45,46,47)(H,48,49,50)/b39-38+
InChIKeyWIDWMJFBEGHVJB-YMZYAJTMSA-N
MW771.83 g/mol
LogP6.02
Rot. Bonds11

About 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 170530788) has the molecular formula C34H37N5O12S2 and a molecular weight of 771.83 g/mol. Its IUPAC name is 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID170530788
Molecular FormulaC34H37N5O12S2
Molecular Weight771.83 g/mol
Exact Mass771.19
IUPAC Name5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCc1cc(-c2ccc(NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIInChI=1S/C34H37N5O12S2/c1-17-14-19(6-9-22(17)36-28(40)13-12-25(32(42)43)37-33(44)51-34(3,4)5)20-7-10-23(18(2)15-20)38-39-24-11-8-21-26(52(45,46)47)16-27(53(48,49)50)30(35)29(21)31(24)41/h6-11,14-16,25,41H,12-13,35H2,1-5H3,(H,36,40)(H,37,44)(H,42,43)(H,45,46,47)(H,48,49,50)/b39-38+
InChIKeyWIDWMJFBEGHVJB-YMZYAJTMSA-N
XLogP6.02
TPSA284.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 56.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[3-[3-[3-(3-methylbutoxy)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 139544087
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-(4-methyl-2,6-dioxopiperidin-1-yl)phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 172570615
4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid
CID 153457327
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229
4-amino-6-[[4-[4-[[8-[[(19S)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-8-oxooctanoyl]amino]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
CID 163874344
tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 155655099
methyl (2R)-5-[2-(methylamino)-5-nitroanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166530143
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
CID 10053981
tert-butyl N-[(5S)-5-amino-6-[4-(4-amino-3-methylphenyl)-2-methylanilino]-6-oxohexyl]carbamate
CID 155476618
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 170530788) is 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is Cc1cc(-c2ccc(NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.
What is the InChIKey of 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is WIDWMJFBEGHVJB-YMZYAJTMSA-N. The full InChI is InChI=1S/C34H37N5O12S2/c1-17-14-19(6-9-22(17)36-28(40)13-12-25(32(42)43)37-33(44)51-34(3,4)5)20-7-10-23(18(2)15-20)38-39-24-11-8-21-26(52(45,46)47)16-27(53(48,49)50)30(35)29(21)31(24)41/h6-11,14-16,25,41H,12-13,35H2,1-5H3,(H,36,40)(H,37,44)(H,42,43)(H,45,46,47)(H,48,49,50)/b39-38+.
What are the key properties of 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 771.83 g/mol, XLogP of 6.02, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 170530788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).